1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-cyanopyrazin-2-yl)urea

• ChemBase编号: 4965
• 分子式: C14H12ClN5O3
• 平均质量: 333.72978
• 单一同位素质量: 333.06286695
• SMILES: c1(ncc(nc1)NC(=O)Nc1cc(c(cc1OC)OC)Cl)C#N
• Canonical SMILES: N#Cc1ncc(nc1)NC(=O)Nc1cc(Cl)c(cc1OC)OC
• InChI: InChI=1S/C14H12ClN5O3/c1-22-11-4-12(23-2)10(3-9(11)15)19-14(21)20-13-7-17-8(5-16)6-18-13/h3-4,6-7H,1-2H3,(H2,18,19,20,21)
• InChIKey: URQYPXQXSVUVRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-cyanopyrazin-2-yl)urea
• IUPAC传统名: 1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-cyanopyrazin-2-yl)urea
• 别名: 1-(5-CHLORO-2,4-DIMETHOXYPHENYL)-3-(5-CYANOPYRAZIN-2-YL)UREA

登记号

• PubChem SID: 160968397; 99443785
• PubChem CID: 16122643

理论计算性质

JChem

• Acid pKa: 10.43834
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8084117
• LogD (pH = 7.4): 1.8080388
• Log P: 1.8084165
• 摩尔折射率: 85.1333 cm^3
• 极化性: 31.191265 Å^3
• 极化表面积: 109.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.78
• LOG S: -3.74
• 溶解度: 6.12e-02 g/l

详细说明

DrugBank - DB07314

Drug information: experimental